Registration Dossier

Data platform availability banner - registered substances factsheets

Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.

The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.

Diss Factsheets

Environmental fate & pathways

Adsorption / desorption

Currently viewing:

Administrative data

Link to relevant study record(s)

Referenceopen allclose all

Endpoint:
adsorption / desorption, other
Remarks:
QSARs
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
results derived from a valid (Q)SAR model, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification
Remarks:
the substance is outside the Kow range of the training set, so the results should be taken with caution. The definite values may not be fully reliable, but indicate a high adsorption potential, which can be taken into account for further assessments. Therefore, it can be assumed that the adsorption potential of the substance is high.
Principles of method if other than guideline:
Calculation based on KOCWIN v2.00, Estimation Programs Interface Suite™ for Microsoft® Windows v 4.10. US EPA, United States Environmental Protection Agency, Washington, DC, USA.
GLP compliance:
no
Type of method:
other: calculation
Media:
soil
Specific details on test material used for the study:
- Name of test material (as cited in study report): C14 component of Fatty acids, C14-18 and C18-unsatd., branched and linear, 2-ethylhexyl esters
- Molecular formula (if other than submission substance): C22 H44 O2
- Molecular weight (if other than submission substance): 340.60
- Smiles notation (if other than submission substance): O=C(OCC(CCCC)CC)CCCCCCCCCCCCC
- Analytical purity: not applicable
Key result
Type:
log Koc
Value:
5.42
Temp.:
25 °C
Remarks on result:
other: based on MCI
Key result
Type:
Koc
Value:
264 800 L/kg
Temp.:
25 °C
Remarks on result:
other: based on MCI

For detailed description on the model and its applicability, see "Any other information on materials and methods incl. tables".

Endpoint:
adsorption / desorption, other
Remarks:
QSARs
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
results derived from a valid (Q)SAR model, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification
Remarks:
the substance is outside the Kow range of the training set, so the results should be taken with caution. The definite values may not be fully reliable, but indicate a high adsorption potential, which can be taken into account for further assessments. Therefore, it can be assumed that the adsorption potential of the substance is high.
Principles of method if other than guideline:
Calculation based on KOCWIN v2.00, Estimation Programs Interface Suite™ for Microsoft® Windows v 4.10. US EPA, United States Environmental Protection Agency, Washington, DC, USA.
GLP compliance:
no
Type of method:
other: calculation
Media:
soil
Specific details on test material used for the study:
- Name of test material (as cited in study report): C18 component of Fatty acids, C14-18 and C18-unsatd., branched and linear, 2-ethylhexyl esters
- Molecular formula (if other than submission substance): C26 H52 O2
- Molecular weight (if other than submission substance): 396.70
- Smiles notation (if other than submission substance): O=C(OCC(CCCC)CC)CCCCCCCCCCCCC
- Analytical purity: not applicable
Key result
Type:
log Koc
Value:
6.5 dimensionless
Temp.:
25 °C
Remarks on result:
other: based on MCI
Key result
Type:
Koc
Value:
2 921 000 L/kg
Temp.:
25 °C
Remarks on result:
other: based on MCI

For detailed description on the model and its applicability, see "Any other information on materials and methods incl. tables".

Endpoint:
adsorption / desorption, other
Remarks:
QSARs
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
results derived from a valid (Q)SAR model, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification
Remarks:
the substance is outside the Kow range of the training set, so the results should be taken with caution. The definite values may not be fully reliable, but indicate a high adsorption potential, which can be taken into account for further assessments. Therefore, it can be assumed that the adsorption potential of the substance is high.
Principles of method if other than guideline:
Calculation based on KOCWIN v2.00, Estimation Programs Interface Suite™ for Microsoft® Windows v 4.10. US EPA, United States Environmental Protection Agency, Washington, DC, USA.
GLP compliance:
no
Type of method:
other: calculation
Media:
soil
Specific details on test material used for the study:
- Name of test material (as cited in study report): C18 unsatd. component of Fatty acids, C14-18 and C18-unsatd., branched and linear, 2-ethylhexyl esters
- Molecular formula (if other than submission substance): C26 H50 O2
- Molecular weight (if other than submission substance): 394.69
- Smiles notation (if other than submission substance): O=C(OCC(CCCC)CC)CCCCCCC=CCCCCCCCCC
- Analytical purity: not applicable
Key result
Type:
log Koc
Value:
6.5
Temp.:
25 °C
Remarks on result:
other: based on MCI
Key result
Type:
Koc
Value:
2 921 000 L/kg
Temp.:
25 °C
Remarks on result:
other: based on MCI

For detailed description on the model and its applicability, see "Any other information on materials and methods incl. tables".

Endpoint:
adsorption / desorption, other
Remarks:
QSARs
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
results derived from a valid (Q)SAR model, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification
Remarks:
the substance is outside the Kow range of the training set, so the results should be taken with caution. The definite values may not be fully reliable, but indicate a high adsorption potential, which can be taken into account for further assessments. Therefore, it can be assumed that the adsorption potential of the substance is high.
Principles of method if other than guideline:
Calculation based on KOCWIN v2.00, Estimation Programs Interface Suite™ for Microsoft® Windows v 4.10. US EPA, United States Environmental Protection Agency, Washington, DC, USA.
GLP compliance:
no
Type of method:
other: calculation
Media:
soil
Specific details on test material used for the study:
- Name of test material (as cited in study report): C16 component of Fatty acids, C14-18 and C18-unsatd., branched and linear, 2-ethylhexyl esters
- Molecular formula (if other than submission substance): C24 H48 O2
- Molecular weight (if other than submission substance): 368.65
- Smiles notation (if other than submission substance): O=C(OCC(CCCC)CC)CCCCCCCCCCCCC
- Analytical purity: not applicable
Key result
Type:
log Koc
Value:
5.9
Temp.:
25 °C
Remarks on result:
other: based on MCI
Key result
Type:
Koc
Value:
879 300 L/kg
Temp.:
25 °C
Remarks on result:
other: based on MCI

For detailed description on the model and its applicability, see "Any other information on materials and methods incl. tables".

Description of key information

The log Koc of the isostearate 2 -ethylhexyl is between 5.42 and 6.5 (MCI method). The representative value is log Koc = 5.9 and Koc=879300 L/kg calculated for the Fatty acids C16, 2 -Ethyl-hexyl ester.

Key value for chemical safety assessment

Koc at 20 °C:
879 300

Additional information

No studies investigating the adsorption/desorption behaviour of “Isostearate 2-ethylhexyl (=Fatty acids, C14-18 and C18 unsatd., branched and linear, 2-ethylhexyl esters (CAS 85186-76-1)) are available. Using KOCWIN Program (v2.00), log Koc values of 5.42, 6.5 and 6.5 were calculated based on molecular connectivity index (MCI) for the C14, C18 and C18 unsatd. constituents, respectively. The branched chains were not taken into account because no precise information on these structures are available and moreover they have a very little impact of the adsorption. So it can be considered that the log Koc of the isostearate 2 -ethylhexyl is between 5.42 and 6.5 The constituents C14 to C18 2-Ethylhexyl esters are outside the Kow range of the training set. So the results should be taken with caution. The definite values may not be fully reliable, but indicate a high adsorption potential, which is also to be expected based on the high log Kow (from 9.6 to 11.6 ) and low water solubility (< 1 mg/L).

Additionally, the C8 and C12 constituents of the category members, which have shorter fatty acid chains fit into the domain of the training set, and the resulting log Koc values 3.9 and 4.9 respectively are reliable and consistent with the log Koc of the “Isosearate 2-ethylhexyl” .

Based on this information, it can be assumed that the adsorption potential of the Isostearate 2-ethylhexyl is high and can be represented by the calculated value of the median chain (C16 fatty acids) which is reported as log Koc = 5.9 and  Koc = 879300 L/Kg.